2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide

C12H18N2O4S2 — CID 63245611

IUPAC2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide
SMILESCCOCCS(=O)(=O)Nc1ccc(OCC(N)=S)cc1
InChIInChI=1S/C12H18N2O4S2/c1-2-17-7-8-20(15,16)14-10-3-5-11(6-4-10)18-9-12(13)19/h3-6,14H,2,7-9H2,1H3,(H2,13,19)
InChIKeyNXJILQYGOSWQGK-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.13
Rot. Bonds9

About 2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide

2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide (PubChem CID 63245611) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide
PubChem CID63245611
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide
SMILESCCOCCS(=O)(=O)Nc1ccc(OCC(N)=S)cc1
InChIInChI=1S/C12H18N2O4S2/c1-2-17-7-8-20(15,16)14-10-3-5-11(6-4-10)18-9-12(13)19/h3-6,14H,2,7-9H2,1H3,(H2,13,19)
InChIKeyNXJILQYGOSWQGK-UHFFFAOYSA-N
XLogP1.13
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide
CID 76988854
2-ethoxy-N-(4-formylphenyl)ethanesulfonamide
CID 106912887
2-[3-(2-ethoxyethylsulfonylamino)phenoxy]acetic acid
CID 63245735
methyl 2-[4-(propylsulfonylamino)phenoxy]acetate
CID 61062745
2-hydroxy-N-(4-propoxyphenyl)ethanesulfonamide
CID 79578942
N-(3-chloro-4-hydroxyphenyl)-2-ethoxyethanesulfonamide
CID 64787721
2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide
CID 63246299
4-(2-ethoxyethylsulfonylamino)-2-methylbenzenesulfonamide
CID 63246113
2-[4-(3-methoxypropylsulfonylamino)phenoxy]acetic acid
CID 63772703
4-amino-N-(4-propoxyphenyl)butane-1-sulfonamide
CID 55060020
4-(2-ethoxyethylsulfonylamino)-2-fluorobenzenesulfonamide
CID 63246071
N-(4-propoxyphenyl)ethanesulfonamide
CID 50895245

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide?
The IUPAC name of 2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide (CID 63245611) is 2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide.
What is the SMILES notation for 2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide?
The canonical SMILES for 2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide is CCOCCS(=O)(=O)Nc1ccc(OCC(N)=S)cc1.
What is the InChIKey of 2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide?
The InChIKey is NXJILQYGOSWQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-2-17-7-8-20(15,16)14-10-3-5-11(6-4-10)18-9-12(13)19/h3-6,14H,2,7-9H2,1H3,(H2,13,19).
What are the key properties of 2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide?
2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide has a molecular weight of 318.42 g/mol, XLogP of 1.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide is sourced from PubChem (CID 63245611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).